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COMGENEX-ZINC04929350

 MMsINC code: MMs01170789
Type: Neutral
Formula: C23H33N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1C)C)c1ccc(NC(=O)CCCCCC)cc1
InChI:   InChI=1/C23H33N3O4/c1-6-7-8-9-10-19(27)24-18-13-11-17(12-14-18)21-20(22(28)30-15(2)3)16(4)26(5)23(29)25-21/h11-15,21H,6-10H2,1-5H3,(H,24,27)(H,25,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -5.53809  SlogP: 4.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814337  Sterimol/B1: 2.68204  Sterimol/B2: 5.3918  Sterimol/B3: 5.83131
  Sterimol/B4: 7.31054  Sterimol/L: 19.8866 
 
 Surface and Volume Properties
  Accessible surface: 741.345  Positive charged surface: 538.104  Negative charged surface: 203.242  Volume: 417.875
  Hydrophobic surface: 559.127  Hydrophilic surface: 182.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.